GENERAL INFO

Title: 000168681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -820.907210699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5188 -0.6142 -0.9338 1.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5809 -80.5855 -98.8302 -0.0567 1.9995 8.3978

JOB |

Energies

Energy Value Units
SCF Done: -820.907266106 Eh
Zero-point correction 0.250660 Eh
Thermal correction to Energy 0.268849 Eh
Thermal correction to Enthalpy 0.269794 Eh
Thermal correction to Gibbs Free Energy 0.204173 Eh
Sum of electronic and zero-point Energies -820.656607 Eh
Sum of electronic and thermal Energies -820.638417 Eh
Sum of electronic and thermal Enthalpies -820.637473 Eh
Sum of electronic and thermal Free Energies -820.703093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4743 0.9421 0.6358 1.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4101 -77.7300 -101.7931 2.2665 -2.3977 0.1914

Report data Creative Commons License
This HTML file Creative Commons License